The dielectric relaxation study for the hydrogen bonded binary system of polar liquid isopropyl alcohol in non-associated liquids-methyl benzoate and ethyl benzoate has been carried out, using the HP-LF impedance analyzer in static region, Plunger method in microwave frequency region and Abbe's refractometer in optic region, at different temperature and mole fractions. The dielectric parameters viz. static, optic permittivity, excess permittivity, Bruggeman parameter, relaxation time, excess inverse relaxation time and thermodynamic parameters have been obtained. The dielectric parameters show systematic change with temperature and concentrations. Conformational analysis of the formation of hydrogen bond in the binary mixture systems isopropyl alcohol with methyl benzoate and ethyl benzoate is supported by FT-IR. Hamiltonian quantum mechanical calculations such as AM1, PM3 and MNDO optimized converged geometry operation is performed by using Spartan Modeling software for both pure and equi molar systems and thus the FT-IR spectra are obtained and further compared with the experimental values. © 2010 Elsevier B.V. All rights reserved.

Vemuri Rama Krishna Murthy

BINARY MIXTURE SYSTEMS

BINARY SYSTEMS

BRUGGEMAN PARAMETER

Conformational analysis

DIELECTRIC PARAMETERS

ETHYL BENZOATE

EXCESS PERMITTIVITY

Experimental values

FT-IR spectrum

IMPEDANCE ANALYZER

Isopropyl alcohols

METHYL BENZOATE

MICROWAVE FREQUENCY REGION

MODELING SOFTWARES

Mole fraction

POLAR LIQUIDS

QUANTUM-MECHANICAL CALCULATION

Systematic changes

Thermodynamic parameter

Binary mixtures

Dielectric relaxation

Hamiltonians

Hydrogen

Hydrogen bonds

Permittivity

quantum theory

Relaxation time

DIELECTRIC LIQUIDS

INSECTIVORA

IIT Madras is a public technical and research university located in Chennai, Tamil Nadu. Founded in 1959, it is recognised as an Institute of National Importance.

IIT Madras has been ranked as the top engineering institute in India for four years in a row by the National Institutional Ranking Framework of the MHRD

It currently offers undergraduate, postgraduate and research degrees across 16 disciplines in Engineering, Sciences, Humanities and Management. About 596 faculty belonging to science and engineering departments and centres of the Institute are engaged in teaching, research and industrial consultancy.

IIT Madras

Journal of Molecular Structure

The molecular interactions between the polar systems propan-2-ol with alkyl benzoates (methyl benzoate and ethyl benzoate), for various mole fractions and different temperatures, were studied by determining the dielectric permittivity using a LF impedance analyzer and Abbe's refractometer in the static and optical frequency regions, respectively. The effective Kirkwood correlation factor, corrective Kirkwood correlation factor, dipole moment, excess dipole moment, and excess Helmholtz free energy were calculated using the experimental data. Hamiltonian quantum mechanical calculations (ab initio and semiempirical)were performed using PC Spartan and Argus lab Modeling software for both pure and equimolar binary systems of propan-2-ol with alkyl benzoates. © Springer Science+Business Media, LLC 2011.

Journal of Solution Chemistry

Investigations on binary mixtures of propan-2-ol with methyl benzoate and ethyl benzoate

Dielectric relaxation studies of propan-1-ol with alkyl benzoates (methyl benzoate and ethyl benzoate) have been carried out, for various mole fractions, at different temperatures using a LF impedance analyzer, Plunger method, and an Abbe's refractometer in the radio, microwave and optical frequency regions, respectively. Kirkwood's effective correlation factor, the corrective Kirkwood correlation factor, Bruggeman parameter, relaxation time, excess inverse relaxation time and thermodynamic parameters were calculated using the experimental data. Conformational analysis of the formation of hydrogen bonds in the equi-molar binary mixtures of propan-1-ol with alkyl benzoates is supported by experimental and theoretical FT-IR values. © Springer Science+Business Media, LLC 2010.

Thermodynamic, dielectric and conformational studies on hydrogen bonded binary mixtures of propan-1-ol with methyl benzoate and ethyl benzoate

The complex dielectric spectra of nitrobenzene, 2-butanol and their binary mixtures were measured in the frequency range of 10 MHz-20 GHz at different temperatures using Time Domain Reflectometry. The static permittivities and relaxation times were extracted from the complex dielectric spectra of the pure compounds and binary mixtures by fitting to the Debye model using the least-squares fitting method. The derived static permittivity (ε 0) and dielectric relaxation time (τ 0) values were used to calculate various dielectric parameters including the excess dielectric constant, effective Kirkwood correlation factor, excess inverse relaxation time and thermodynamic parameters. Excess dielectric parameters were fitted with the Redlich-Kister type polynomial equation. The result from dielectric analyses confirms the formation of a heterogeneous complex structure by association of unlike molecules. This hetero-molecule interactions produce a electric field in the mixtures and, as a result, the effective dipoles rotate faster. Molecular rotation and dipole reorientation motions in these complex system are discussed in terms of the molar activation entropy and enthalpy. Additionally, the hydrogen bond interaction between solute and solvent were confirmed by FT-IR spectral analysis. © 2016 Springer Science+Business Media New York.

Thermodynamic and Molecular Dielectric Relaxation Studies of Polar–Polar Binary Mixtures Using Time Domain Reflectometry Technique

The dielectric behaviour of polar liquids such as propan-1-ol, propionaldehyde and their equimolar binary mixture in non-polar solvent benzene is studied in the microwave frequency range using the cavity perturbation technique at 6.218 GHz (J band), 9.880 GHz (X band), 16.331 GHz (P band) and 24.951 GHz (K band). Ab initio geometry optimization is performed in the 6-31G (d) basis set using the Gaussian 94W program for both pure and binary systems of propan-1-ol and propionaldehyde. Dipole moments of the binary mixtures are calculated from the dielectric data using Higasi's method and compared with the ab initio results. Conformational analysis of the formation of hydrogen bond between the propan-1-ol and propionaldehyde is supported by the FT-IR spectra. The average relaxation times are calculated from their respective Cole-Cole plots.

Molecular Physics

Conformational and dielectric analysis of hydrogen bonded polar binary mixtures of propan-1-ol with propionaldehyde

The dielectric properties of the hydrogen bonded binary system of non-associated polar liquid methyl benzoate (ester) and associated polar liquid N-methylaniline (secondary amine) were studied on both pure and equimolar binary mixtures of methyl benzoate and N-methylaniline in dilute solutions of benzene. AM1 semi-empirical calculations were performed on various conformers of the hydrogen bonded complex. The minimum enery conformer was selected and self-consistent reaction field calculations were performed on the resultant geometry to include solvent effects. The experimental value of dipole moment is compared with the calculated value for the conformers.

Conformational and dielectric analysis of hydrogen bonded polar binary mixtures of methyl benzoate with N-methylaniline

A conformational study on the 1:1 binary complex of acetone-methanol involving hydrogen bonding has been carried out using ab initio calculations on three isomers. The optimization uses a 3-21G basis set and the single run calculation is done at the 4-31G and 6-31G basis set levels. The circular double hydrogen bonded six membered structure is found to be stable. The calculated dipole moment is compared with the experimental value. The dipole moment of the system was measured at three microwave and one r.f. frequencies using Guggenhiem's method. © 1995.

Journal of Molecular Structure: THEOCHEM

Conformational study on the binary mixture acetone-methanol involving H-bonding

Emergency Medicine - Open Journal

Significant Reduction of Emergency Department Wait Time Correlates to Improvements in Patient Satisfaction and Yelp Ratings

Static Dielectric Constants and Kirkwood Correlation Factor of the Binary Mixtures of N-Methylformamide with Formamide, N,N-Dimethylformamide and N,N-Dimethylacetamide

Conformational and dielectric relaxation studies on hydrogen bonded binary mixture of isopropyl alcohol in methyl benzoate and ethyl benzoate

Journal	Journal of Molecular Structure
ISSN	00222860
Open Access	No